GENERAL INFO

Title: 000225875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.250293187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9128 -0.0504 -0.5983 1.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6531 -103.1106 -99.6627 -2.7994 5.4651 -1.2598

JOB |

Energies

Energy Value Units
SCF Done: -750.250345545 Eh
Zero-point correction 0.323207 Eh
Thermal correction to Energy 0.341265 Eh
Thermal correction to Enthalpy 0.342210 Eh
Thermal correction to Gibbs Free Energy 0.274860 Eh
Sum of electronic and zero-point Energies -749.927139 Eh
Sum of electronic and thermal Energies -749.909080 Eh
Sum of electronic and thermal Enthalpies -749.908136 Eh
Sum of electronic and thermal Free Energies -749.975485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9152 0.2233 -0.5534 1.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9073 -101.4512 -101.4082 -4.9131 3.4839 -2.0929

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